Effect of oxygen and zinc vacancies in ferromagnetic C-doped ZnO : Density-functional calculations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)257-261
Journal / PublicationJournal of Magnetism and Magnetic Materials
Online published17 Nov 2013
Publication statusPublished - Mar 2014


The electronic and magnetic properties of pristine and defective ZnO solids, with some O atoms substituted by C, are investigated based on density functional theory. We reveal using the GGA+U and hybrid functional calculations that two neighboring substitutional C impurities prefer to form nonmagnetic C2 dimer. Moreover, our calculations show that both oxygen and zinc vacancies suppress the ferromagnetism in C-doped ZnO and zinc vacancy can even result in antiferromagnetic coupling among C impurities, elucidating the recent experiments. © 2013 Elsevier B.V. All rights reserved.

Research Area(s)

  • Density functional theory, Dilute magnetic semiconductor